bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H23FO6 — CID 11878639

IUPACbis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FO6/c1-4-10-27-19(24)17-15(23)12-21(3,26)18(20(25)28-11-5-2)16(17)13-6-8-14(22)9-7-13/h4-9,16-18,26H,1-2,10-12H2,3H3/t16-,17-,18+,21+/m0/s1
InChIKeyRNKCJFOKJLSLEY-LXGFNABISA-N
MW390.41 g/mol
LogP2.32
Rot. Bonds7

About bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 11878639) has the molecular formula C21H23FO6 and a molecular weight of 390.41 g/mol. Its IUPAC name is bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID11878639
Molecular FormulaC21H23FO6
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Namebis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FO6/c1-4-10-27-19(24)17-15(23)12-21(3,26)18(20(25)28-11-5-2)16(17)13-6-8-14(22)9-7-13/h4-9,16-18,26H,1-2,10-12H2,3H3/t16-,17-,18+,21+/m0/s1
InChIKeyRNKCJFOKJLSLEY-LXGFNABISA-N
XLogP2.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 11878639) is bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is C=CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(F)cc1.
What is the InChIKey of bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is RNKCJFOKJLSLEY-LXGFNABISA-N. The full InChI is InChI=1S/C21H23FO6/c1-4-10-27-19(24)17-15(23)12-21(3,26)18(20(25)28-11-5-2)16(17)13-6-8-14(22)9-7-13/h4-9,16-18,26H,1-2,10-12H2,3H3/t16-,17-,18+,21+/m0/s1.
What are the key properties of bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 390.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11878639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).